Molecule

ID:108288

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₃O₇
Molecular Mass
401.37006
Exact Mass
401.12229996
Charge
0
InChI
InChI=1S/C19H19N3O7/c20-17(23)11-10-16(21-19(25)28-12-13-4-2-1-3-5-13)18(24)29-15-8-6-14(7-9-15)22(26)27/h1-9,16H,10-12H2,(H2,20,23)(H,21,25)/t16-/m0/s1
InChIKey
KIVQPDPRDVIJDJ-INIZCTEOSA-N
Canonic Smiles
O=C([C@@H](NC(=O)OCc1ccccc1)CCC(=O)N)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.559954
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.1676428
LogD (pH = 7.4)
2.1676402
Log P
2.1676428
Molar Refractivity
100.6613
Polarizability
38.653164
Polar Surface Area
153.54
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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